Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

Energy Bands in Solids01:01

Energy Bands in Solids

2.4K
Isolated atoms have discrete energy levels that are well described by the Bohr model. And, it quantifies the energy of an electron in a hydrogen atom as En. Higher quantum numbers 'n' yield less negative, closer electron energy levels.
 Band Formation:
When atoms are brought close together, as in a solid, these discrete energy levels begin to split due to the overlap of electron orbitals from adjacent atoms. This split occurs because of the Pauli exclusion principle, which states...
2.4K
The Molecular Nature of Internal Energy01:27

The Molecular Nature of Internal Energy

67
The internal energy of a molecule is determined by its degrees of freedom, including translational, rotational, and vibrational motions. In addition to these kinetic activities, the energy of molecules is also shaped by electronic energy, intermolecular forces, and the rest-mass energy of electrons and nuclei. These factors collectively influence the energy state of the molecules. The equipartition theorem of classical mechanics provides insight into this energy distribution. It posits that the...
67
The Energies of Atomic Orbitals03:21

The Energies of Atomic Orbitals

31.1K
In an atom, the negatively charged electrons are attracted to the positively charged nucleus. In a multielectron atom, electron-electron repulsions are also observed. The attractive and repulsive forces are dependent on the distance between the particles, as well as the sign and magnitude of the charges on the individual particles. When the charges on the particles are opposite, they attract each other. If both particles have the same charge, they repel each other.
31.1K
Force and Potential Energy in One Dimension01:13

Force and Potential Energy in One Dimension

6.6K
Force can be calculated from the expression for potential energy, which is a function of position. The component of a conservative force, in a particular direction, equals the negative of the derivative of the corresponding potential energy with respect to the displacement in that direction. For regions where potential energy changes rapidly with displacement, the work done and force is maximum. Also, when force is applied along the positive coordinate axis, the potential energy decreases with...
6.6K
Free Energy Changes for Nonstandard States03:25

Free Energy Changes for Nonstandard States

13.8K
The free energy change for a process taking place with reactants and products present under nonstandard conditions (pressures other than 1 bar; concentrations other than 1 M) is related to the standard free energy change according to this equation:
13.8K
Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

50.3K
sp3d and sp3d 2 Hybridization
50.3K

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Interstellar ice embedded glycine response to H<sup>+</sup>/proton irradiation. A theoretical study.

Physical chemistry chemical physics : PCCP·2026
Same author

Stability of ice-embedded glycine under space ionizing radiations: a RT-TD-DFT and DFT study.

Life sciences in space research·2026
Same author

Electron-Induced Fragmentation Dynamics of 1-Methylpyrene (C<sub>17</sub>H<sub>12</sub>) Dications and Trications: C<sub>2</sub>H<sub><i>x</i></sub><sup><i>q</i>+</sup> Release Pathways.

The journal of physical chemistry. A·2026
Same author

The ARMAGNHAC Database: A Ratio-based Molecular Analyzer and Generator of Numerous Hydrogenated Amorphous Carbons.

The journal of physical chemistry. A·2025
Same author

Adsorption of Silver Clusters on Naphthalene: Theoretical Insights into Structural, Energetic, Electronic, and Infrared Properties.

The journal of physical chemistry. A·2025
Same author

Near-infrared absorption and radiative cooling of naphthalene dimers (C<sub>10</sub>H<sub>8</sub>)<sub>2</sub>.

Physical chemistry chemical physics : PCCP·2024

Related Experiment Video

Updated: Mar 29, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
13:56

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

8.5K

Automatic Differentiation of the Energy within Self-consistent Tight-Binding Methods.

Antonio Gamboa1,2, Mathias Rapacioli1,2, Fernand Spiegelman1,2

  • 1Université de Toulouse , UPS, LCPQ (Laboratoire de Chimie et Physique Quantiques), IRSAMC, 118 Route de Narbonne, F-31062 Toulouse, France.

Journal of Chemical Theory and Computation
|November 24, 2015
PubMed
Summary
This summary is machine-generated.

We developed a method for calculating geometric derivatives of energy using density functional theory. This enables the creation of accurate potential energy surfaces for molecules like acetylene, crucial for understanding chemical reactions.

More Related Videos

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization
05:37

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization

Published on: August 22, 2025

772
Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

9.1K

Related Experiment Videos

Last Updated: Mar 29, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
13:56

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

8.5K
Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization
05:37

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization

Published on: August 22, 2025

772
Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

9.1K

Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Materials Science

Background:

  • Accurate potential energy surfaces are essential for understanding molecular behavior and chemical reactions.
  • Calculating high-order geometric derivatives is computationally intensive and challenging.
  • Density Functional Based Tight Binding (DFTB) offers a computationally efficient approach for electronic structure calculations.

Purpose of the Study:

  • To present and implement the calculation of analytical n-order geometric derivatives of energy within the DFTB framework.
  • To utilize automatic differentiation for a general and efficient calculation of these derivatives.
  • To apply these derivatives to construct analytical potential energy surfaces for various molecules.

Main Methods:

  • Implementation of analytical n-order geometric derivatives using the Density Functional Based Tight Binding (DFTB) method.
  • Application of automatic differentiation techniques for calculating derivatives up to any order.
  • Construction of analytical potential energy surfaces (PES) around optimized geometries.

Main Results:

  • Successful calculation of analytical n-order geometric derivatives of energy within DFTB.
  • Demonstrated the capability of automatic differentiation for high-order derivative calculations.
  • Built analytical potential energy surfaces for acetylene, considering anharmonic contributions.
  • Discussed anharmonic contributions for other molecules including ethylene, ethane, benzene, and naphthalene.

Conclusions:

  • The developed method provides an efficient and accurate way to compute high-order geometric derivatives in DFTB.
  • This facilitates the construction of detailed analytical potential energy surfaces, crucial for molecular dynamics and spectroscopy.
  • The findings are applicable to a range of organic molecules, enhancing our understanding of their vibrational properties and reaction pathways.